metolachlor_CONF143_octanol

Title:	metolachlor_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367392
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF143_octanol
Cl	1.658885	2.360221	2.466653
O	-2.380884	-0.361459	-2.208682
O	-1.039602	2.436726	1.111225
N	-0.611138	0.414140	0.187033
C	-2.055669	0.102167	0.124063
C	0.338927	-0.525349	-0.320134
C	0.815169	-1.540983	0.521601
C	-2.703594	0.537611	-1.181972
C	0.783078	-0.415345	-1.644525
C	-2.373064	-1.351817	0.440371
C	0.521040	-1.588643	2.000012
C	-0.241781	1.605237	0.710216
C	1.651164	-2.512147	-0.021898
C	1.631092	-1.400916	-2.142733
C	0.468623	0.755315	-2.529370
C	2.041962	-2.456548	-1.348511
C	1.788930	-1.520829	2.847121
C	1.246358	1.904478	0.787017
C	-2.941159	-0.004134	-3.444284
H	-2.520719	0.711174	0.898839
H	-3.792055	0.566931	-1.022400
H	-2.398356	1.562360	-1.436149
H	-2.085856	-1.610618	1.457106
H	-1.906964	-2.061577	-0.240783
H	-3.453029	-1.490778	0.370277
H	-0.137183	-0.771573	2.291227
H	-0.016146	-2.511192	2.235651
H	2.008856	-3.318978	0.606596
H	1.976032	-1.330733	-3.167751
H	1.377217	1.338172	-2.697127
H	0.121623	0.428274	-3.509828
H	-0.273222	1.434240	-2.120000
H	2.686904	-3.224457	-1.756612
H	1.535470	-1.536795	3.908111
H	2.348183	-0.604358	2.655429
H	2.454110	-2.363652	2.658029
H	1.897955	1.085479	0.503627
H	1.463684	2.759609	0.147609
H	-2.628428	0.994854	-3.772490
H	-4.038216	-0.019343	-3.418802
H	-2.607223	-0.728022	-4.188061

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.788591
O2	C19	1.402962
O2	C8	1.402356
O3	C12	1.220123
N4	C5	1.479176
N4	C12	1.352352
N4	C6	1.429154
C5	H20	1.089697
C5	C8	1.521560
C5	C10	1.521466
C6	C9	1.401208
C6	C7	1.402440
C7	C13	1.391919
C7	C11	1.508139
C8	H21	1.100486
C8	H22	1.099039
C9	C15	1.500759
C9	C14	1.392368
C10	H25	1.091122
C10	H23	1.087758
C10	H24	1.088568
C11	C17	1.526348
C11	H26	1.088883
C11	H27	1.093248
C12	C18	1.519869
C13	H28	1.083478
C13	C16	1.384094
C14	H29	1.083776
C14	C16	1.383460
C15	H31	1.090258
C15	H30	1.092432
C15	H32	1.085752
C16	H33	1.082673
C17	H36	1.090216
C17	H34	1.090961
C17	H35	1.090609
C18	H38	1.089643
C18	H37	1.084273
C19	H41	1.090290
C19	H40	1.097458
C19	H39	1.097040

Solvation input


CPCM Dielectric	-0.02671016Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35376166	Eh
Nuclear Repulsion	1720.27087564	Eh
Electronic Energy	-2970.62463730	Eh
One Electron Energy	-5128.38468307	Eh
Two Electron Energy	2157.76004577	Eh
Potential Energy	-2496.38212616	Eh
Kinetic Energy	1246.02836449	Eh
Virial Ratio	2.00347135
Dispersion correction	-0.025078031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.71550	9.80314	0.08763
y	-13.90531	12.51771	-1.38760
z	-12.35355	10.62864	-1.72490
μ [Debye]			5.63132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35376166	Eh
Final Single Point Energy	-1250.37883969
CPCM Dielectric	-0.02671016	Eh
Nuclear Repulsion	1720.27087564	Eh
Dispersion correction	-0.025078031	Eh

Report data

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